3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 399486
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H32N4O3/c1-15-12-16(2)24(22-15)14-20(26)23-9-7-17(8-10-23)5-6-19(25)21-13-18-4-3-11-27-18/h12,17-18H,3-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: YNBKAJNFCGQUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.668192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3895159
• LogD (pH = 7.4): 0.3920017
• Log P: 0.39203346
• 摩尔折射率: 114.9344 cm^3
• 极化性: 39.963226 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -4.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7